MMsINC Database Search


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MMsINC code: MMs01185444

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1ccccc1)C(=O)NCCC)C

InChI:

InChI=1/C18H26N4O2/c1-3-9-20-18(23)22(12-13-24-2)15-17-19-10-11-21(17)14-16-7-5-4-6-8-16/h4-8,10-11H,3,9,12-15H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4069 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -2.03581	SlogP: 3.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0699058	Sterimol/B1: 3.25243	Sterimol/B2: 3.98518	Sterimol/B3: 5.64851
Sterimol/B4: 6.74611	Sterimol/L: 17.6896

Surface and Volume Properties
Accessible surface: 613.495	Positive charged surface: 459.575	Negative charged surface: 153.921	Volume: 342.875
Hydrophobic surface: 522.135	Hydrophilic surface: 91.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.